| .. |
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system
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Merge branch 'develop' into f-exx-opt
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2024-10-31 17:04:01 +00:00 |
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utilities
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
|
2020-01-24 11:42:29 +00:00 |
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.gitignore
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Ignore etags TAGS file
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2023-06-09 16:30:01 +01:00 |
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DFT_D2_module.f90
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Add full stress calculation
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2022-06-10 10:42:20 +01:00 |
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DMMinModule.f90
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Tidying DM restart for strange use cases
|
2023-09-14 14:11:38 +01:00 |
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DiagModule.f90
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Changed the size of 'w', and renamed 'w' and 'local_w'.
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2023-08-02 10:52:46 +09:00 |
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DiagModuleDUMMY.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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H_matrix_module.f90
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Merge remote-tracking branch 'origin/develop' into f-exx-opt
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2024-05-01 14:20:09 +01:00 |
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Hilbert3D.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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Integrators_module.f90
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Updates to output centred on MD (includes some refactoring)
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2022-10-04 17:31:25 +01:00 |
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Makefile
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Merge branch 'develop' into tk-optimize-multiply-kernel
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2024-03-21 15:28:15 +00:00 |
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Makefile.Doc
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Fix missing file to allow compilation
|
2020-01-24 17:01:58 +00:00 |
|
McWeeny.f90
|
Rework output for O(N), including updates of ground state search
|
2022-11-04 16:42:43 +00:00 |
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PAO_grid_transform_module.f90
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Revert "Merge branch 'f-exx-opt' into develop"
|
2023-11-21 10:28:57 +00:00 |
|
PosTan_module.f90
|
Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
|
2020-01-24 15:42:50 +00:00 |
|
Pulay.f90
|
Rework output for O(N), including updates of ground state search
|
2022-11-04 16:42:43 +00:00 |
|
README.md
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Adding basic directory structure via README files
|
2019-04-12 14:00:20 +01:00 |
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S_matrix_module.f90
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Update name of routine to PAO_or_gradPAO_to_grid
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2023-09-14 14:49:20 +01:00 |
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ScalapackFormat.f90
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Removed a bug when Diag.PaddingHmatrix is true for small systems with multiple processes
|
2024-11-06 19:24:37 +09:00 |
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SelfCon_module.f90
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matSatomf and matKatomf are used for Mulliken analysis
|
2024-09-03 18:01:28 +09:00 |
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UpdateInfo_module.f90
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Rework output for O(N), including updates of ground state search
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2022-11-04 16:42:43 +00:00 |
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UpdateMember_module.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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XC_CQ_module.f90
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Updates for non-SCF stress
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2023-07-25 15:10:50 +01:00 |
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XC_LibXC_v4_module.f90
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Merge remote-tracking branch 'origin/develop' into f-exx-opt
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2024-05-01 14:20:09 +01:00 |
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XC_LibXC_v5_module.f90
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Merge remote-tracking branch 'origin/develop' into f-exx-opt
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2024-05-01 14:20:09 +01:00 |
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XLBOMD_module.f90
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Rework output for O(N), including updates of ground state search
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2022-11-04 16:42:43 +00:00 |
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atom_dispenser_module.f90
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Rework output for O(N), including updates of ground state search
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2022-11-04 16:42:43 +00:00 |
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atomic_density.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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atoms.module.f90
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On-going updates to output reworking (cg, sqnm, md)
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2022-09-27 08:11:24 +01:00 |
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auxiliary_types.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
|
2020-01-24 15:42:50 +00:00 |
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basic_types.f90
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Merge remote-tracking branch 'conquest-source/master' into import
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2019-12-20 16:47:55 +00:00 |
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biblio_module.f90
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Final stages of output reworking
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2022-10-10 08:54:10 +01:00 |
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blip_gradient.module.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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blip_grid_transform_module.f90
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Rework output for O(N), including updates of ground state search
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2022-11-04 16:42:43 +00:00 |
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blip_minimisation.module.f90
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Updates for blips as a basis
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2022-12-14 13:06:53 +09:00 |
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blip_module.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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blip_pao_values.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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block_module.f90
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First pass for output levels 0-2
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2022-09-23 16:15:43 +01:00 |
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bucket_module.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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build_PAO_matrices.module.f90
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Tweak for purely local potentials
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2024-06-10 14:14:01 +01:00 |
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calc_matrix_elements_module.f90
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Remove unused axpy
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2023-08-29 14:30:08 +01:00 |
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cdft_data_module.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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cdft_module.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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comm.obj
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Merge remote-tracking branch 'conquest-source/master' into import
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2019-12-20 16:47:55 +00:00 |
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comm_array_module.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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comms_module.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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constraint_module.f90
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Rework output for O(N), including updates of ground state search
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2022-11-04 16:42:43 +00:00 |
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construct_module.f90
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Merge remote-tracking branch 'conquest-source/master' into import
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2019-12-20 16:47:55 +00:00 |
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control.f90
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Add stress to extXYZ file.
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2024-11-04 20:49:07 +09:00 |
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cover_module.f90
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Final stages of output reworking
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2022-10-10 08:54:10 +01:00 |
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datatypes_module.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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density_module.f90
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Fix error in electron number for charged cells
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2022-12-13 13:00:38 +09:00 |
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deps.obj
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
|
2020-01-24 11:42:29 +00:00 |
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dimens_module.f90
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play around with cutoff on X matrix building
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2024-09-11 13:56:52 +02:00 |
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energy.obj
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Adding polarisation module and extra variables neeeded
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2023-01-16 10:43:55 +00:00 |
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energy_module.f90
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secure ASE output printing when using ordern => no eigenstates
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2023-01-10 19:00:20 +01:00 |
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exx.obj
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Revert "Merge branch 'f-exx-opt' into develop"
|
2023-11-21 10:28:57 +00:00 |
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exx_erigto.f90
|
Revert "Merge branch 'f-exx-opt' into develop"
|
2023-11-21 10:28:57 +00:00 |
|
exx_evalgto.f90
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Revert "Merge branch 'f-exx-opt' into develop"
|
2023-11-21 10:28:57 +00:00 |
|
exx_evalpao.f90
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Adding documentation on decisions made
|
2024-02-28 11:29:26 +00:00 |
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exx_io.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
|
2020-01-24 15:42:50 +00:00 |
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exx_kernel_default.f90
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Symmetrize the X matrix
|
2024-10-31 15:28:19 +00:00 |
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exx_memory.f90
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Merge remote-tracking branch 'origin/develop' into f-exx-opt
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2024-05-01 14:20:09 +01:00 |
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exx_module.f90
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add EXX grid specification coarse/standard/fine
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2024-12-03 15:04:11 +01:00 |
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exx_poisson.f90
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Adding documentation on decisions made
|
2024-02-28 11:29:26 +00:00 |
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exx_types.f90
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add EXX grid specification coarse/standard/fine
|
2024-12-03 15:04:11 +01:00 |
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fft_ffte.f90
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Merge remote-tracking branch 'conquest-source/master' into import
|
2019-12-20 16:47:55 +00:00 |
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fft_fftw3.f90
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Merge remote-tracking branch 'conquest-source/master' into import
|
2019-12-20 16:47:55 +00:00 |
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fft_gpfa.f90
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Merge remote-tracking branch 'conquest-source/master' into import
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2019-12-20 16:47:55 +00:00 |
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fft_module.f90
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Rework output for O(N), including updates of ground state search
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2022-11-04 16:42:43 +00:00 |
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force_module.f90
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Add warning message for forces with EXX
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2024-12-03 18:08:26 +01:00 |
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forces.obj
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Updates to output centred on MD (includes some refactoring)
|
2022-10-04 17:31:25 +01:00 |
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functions_module.f90
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Correcting headers and removing redundant variable
|
2022-06-29 11:51:29 +01:00 |
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functions_on_grid_module.f90
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Change griddata to allocatable
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2023-06-29 17:05:15 +01:00 |
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generic_blas.f90
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Initial version of SQNM algorithm
|
2021-05-26 16:48:48 +01:00 |
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generic_comms.f90
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Updates to enable spin for polarisation
|
2023-06-22 15:04:54 +01:00 |
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global_module.f90
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play around with cutoff on X matrix building
|
2024-09-11 13:56:52 +02:00 |
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grid_index.module.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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group_module.f90
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Merge remote-tracking branch 'conquest-source/master' into import
|
2019-12-20 16:47:55 +00:00 |
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gto_format.f90
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Revert "Merge branch 'f-exx-opt' into develop"
|
2023-11-21 10:28:57 +00:00 |
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hartree.f90
|
Small tidying to remove unneeded if
|
2023-06-05 17:55:22 +01:00 |
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initial_read_module.f90
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Merge pull request #382 from OrderN/f-exx-opt
|
2024-12-09 19:08:54 +01:00 |
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initialisation_module.f90
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Merge remote-tracking branch 'origin/develop' into f-exx-opt
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2024-05-01 14:20:09 +01:00 |
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input_module.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
|
2020-01-24 15:42:50 +00:00 |
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io_module.f90
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Merge branch 'develop' into f-exx-opt
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2024-12-03 17:39:39 +01:00 |
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ion_electrostatic_module.f90
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Rework output for O(N), including updates of ground state search
|
2022-11-04 16:42:43 +00:00 |
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ionic_data.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
|
2020-01-24 15:42:50 +00:00 |
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ionics.obj
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Merge remote-tracking branch 'conquest-source/master' into import
|
2019-12-20 16:47:55 +00:00 |
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logicals_module.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
|
2020-01-24 15:42:50 +00:00 |
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main.f90
|
Removed num_threads from global
|
2023-08-25 12:29:38 +01:00 |
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makedeps
|
Merge remote-tracking branch 'conquest-source/master' into import
|
2019-12-20 16:47:55 +00:00 |
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matrix.obj
|
Merge remote-tracking branch 'conquest-source/master' into import
|
2019-12-20 16:47:55 +00:00 |
|
matrix_comms_module.f90
|
Add intents to arguments in end_part_comms for readability
|
2023-11-30 13:06:48 +00:00 |
|
matrix_data_module.f90
|
Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
|
2020-01-24 15:42:50 +00:00 |
|
matrix_elements_module.f90
|
Change distance criteria to be consistent
|
2024-01-18 15:03:05 +00:00 |
|
matrix_module.f90
|
Use allocatables instead of pointers
|
2024-01-19 12:02:44 +00:00 |
|
maxima_module.f90
|
Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
|
2020-01-24 15:42:50 +00:00 |
|
md_control_module.f90
|
Added call to io_assign.
|
2024-01-29 10:48:34 +09:00 |
|
md_misc_module.f90
|
Add stress to extXYZ file.
|
2024-11-04 20:49:07 +09:00 |
|
md_model_module.f90
|
Significant tidying of output mainly focussing on units
|
2022-10-13 14:46:17 +01:00 |
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memory_module.f90
|
restore mem printing from memory_module
|
2024-12-05 16:17:09 +01:00 |
|
minimise.f90
|
Tidying DM restart for strange use cases
|
2023-09-14 14:11:38 +01:00 |
|
module_template.f90
|
Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
|
2020-01-24 15:42:50 +00:00 |
|
move_atoms.module.f90
|
Fixed problems with non-SCF forces and structural optimisation
|
2023-07-19 10:59:09 +09:00 |
|
mpi.f90
|
Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
|
2020-01-24 15:42:50 +00:00 |
|
mult_init_module.f90
|
Merge remote-tracking branch 'conquest-source/master' into import
|
2019-12-20 16:47:55 +00:00 |
|
mult_module.f90
|
Merge branch 'develop' into f-exx-opt
|
2024-10-31 17:04:01 +00:00 |
|
multiply_kernel_default.f90
|
Merge pull request #297 from OrderN/f-output-multiply-kernel
|
2024-01-11 09:06:38 +00:00 |
|
multiply_kernel_gemm.f90
|
Merge pull request #292 from OrderN/tk-ci-test-multiply-kernels
|
2024-01-16 14:48:35 +00:00 |
|
multiply_kernel_ompDoii.f90
|
Merge pull request #292 from OrderN/tk-ci-test-multiply-kernels
|
2024-01-16 14:48:35 +00:00 |
|
multiply_kernel_ompDoik.f90
|
Merge pull request #297 from OrderN/f-output-multiply-kernel
|
2024-01-11 09:06:38 +00:00 |
|
multiply_kernel_ompDoji.f90
|
Merge pull request #292 from OrderN/tk-ci-test-multiply-kernels
|
2024-01-16 14:48:35 +00:00 |
|
multiply_kernel_ompDojk.f90
|
Merge pull request #297 from OrderN/f-output-multiply-kernel
|
2024-01-11 09:06:38 +00:00 |
|
multiply_kernel_ompGemm.f90
|
Merge pull request #297 from OrderN/f-output-multiply-kernel
|
2024-01-11 09:06:38 +00:00 |
|
multiply_kernel_ompGemm_m.f90
|
Revert back to loop-based implementation of c copy
|
2024-05-17 13:36:18 +01:00 |
|
multiply_kernel_ompTsk.f90
|
Add ID strings to matrix multiplication kernels and write out
|
2023-12-20 14:43:05 +00:00 |
|
multiply_module.f90
|
Merge pull request #294 from OrderN/tk-refactor-multiply-module-pointers
|
2024-06-27 11:47:20 +01:00 |
|
multisiteSF_module.f90
|
Update name of routine to PAO_or_gradPAO_to_grid
|
2023-09-14 14:49:20 +01:00 |
|
naba_blk_module.f90
|
Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
|
2020-01-24 15:42:50 +00:00 |
|
nlpf2blip.f90
|
Rework output for O(N), including updates of ground state search
|
2022-11-04 16:42:43 +00:00 |
|
numbers_module.f90
|
Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
|
2020-01-24 15:42:50 +00:00 |
|
odd.obj
|
Add dummy OMP module for compiling without -fopenmp
|
2023-08-24 09:17:25 +01:00 |
|
ol_ang_coeff_subs.f90
|
retore n1 = floor(r/del_x) in ol_ang_coeff_subs
|
2024-12-05 16:26:51 +01:00 |
|
ol_bessel_transforms.f90
|
Hotfix for memory leak in Bessel transforms
|
2020-05-18 10:58:08 +01:00 |
|
ol_int_datatypes.module.f90
|
Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
|
2020-01-24 15:42:50 +00:00 |
|
ol_rad_table_subs.f90
|
Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
|
2020-01-24 15:42:50 +00:00 |
|
omp_module.f90
|
Add number of OMP threads to output for record-keeping
|
2023-06-14 11:26:13 +01:00 |
|
omp_moduleDUMMY.f90
|
Add dummy OMP module for compiling without -fopenmp
|
2023-08-24 09:17:25 +01:00 |
|
overlap.obj
|
Merge remote-tracking branch 'conquest-source/master' into import
|
2019-12-20 16:47:55 +00:00 |
|
pao2blip.f90
|
Rework output for O(N), including updates of ground state search
|
2022-11-04 16:42:43 +00:00 |
|
pao2blip.obj
|
Merge remote-tracking branch 'conquest-source/master' into import
|
2019-12-20 16:47:55 +00:00 |
|
pao_array_utility_module.f90
|
Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
|
2020-01-24 15:42:50 +00:00 |
|
pao_format.f90
|
Revert "Merge branch 'f-exx-opt' into develop"
|
2023-11-21 10:28:57 +00:00 |
|
pao_minimisation.module.f90
|
Bug in the if-statement before calling dump_pos_and_matrices has been removed.
|
2023-08-03 11:11:39 +09:00 |
|
periodic_table_module.f90
|
Updating k-point output and atomic coordinates
|
2022-09-23 15:47:44 +01:00 |
|
polarisation_module.f90
|
Updates to enable spin for polarisation
|
2023-06-22 15:04:54 +01:00 |
|
potential_module.f90
|
Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
|
2020-01-24 15:42:50 +00:00 |
|
primary_module.f90
|
Rework output for O(N), including updates of ground state search
|
2022-11-04 16:42:43 +00:00 |
|
pseudo_tm.obj
|
Merge remote-tracking branch 'conquest-source/master' into import
|
2019-12-20 16:47:55 +00:00 |
|
pseudo_tm_info.f90
|
Made pseudopotential read compatible with new code
|
2024-10-24 15:24:58 +01:00 |
|
pseudo_tm_module.f90
|
On-going updates to output reworking (cg, sqnm, md)
|
2022-09-27 08:11:24 +01:00 |
|
pseudopotential.module.f90
|
Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
|
2020-01-24 15:42:50 +00:00 |
|
pseudopotential_common.f90
|
Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
|
2020-01-24 15:42:50 +00:00 |
|
read_gto_info.f90
|
Revert "Merge branch 'f-exx-opt' into develop"
|
2023-11-21 10:28:57 +00:00 |
|
read_pao_info.f90
|
Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
|
2020-01-24 15:42:50 +00:00 |
|
read_support_spec.f90
|
Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
|
2020-01-24 15:42:50 +00:00 |
|
references.f90
|
Final stages of output reworking
|
2022-10-10 08:54:10 +01:00 |
|
rng_module.f90
|
Merge remote-tracking branch 'conquest-source/master' into import
|
2019-12-20 16:47:55 +00:00 |
|
set_blipgrid_module.f90
|
Change distance criteria to be consistent
|
2024-01-18 15:03:05 +00:00 |
|
set_bucket_module.f90
|
Change distance criteria to be consistent
|
2024-01-18 15:03:05 +00:00 |
|
setgrid_new.obj
|
Merge remote-tracking branch 'conquest-source/master' into import
|
2019-12-20 16:47:55 +00:00 |
|
sfc_partitions_module.f90
|
Rework output for O(N), including updates of ground state search
|
2022-11-04 16:42:43 +00:00 |
|
species_module.f90
|
corr species_module.f90 after develop merge
|
2024-05-01 18:09:58 +02:00 |
|
splines_module.f90
|
Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
|
2020-01-24 15:42:50 +00:00 |
|
store_matrix_module.f90
|
Subroutine write_Rij_MatrixElements is added to store_matrix_module.f90
|
2024-09-04 22:26:39 +09:00 |
|
support_spec_format.f90
|
Rework output for O(N), including updates of ground state search
|
2022-11-04 16:42:43 +00:00 |
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symmetry.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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templateFun
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Merge remote-tracking branch 'conquest-source/master' into import
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2019-12-20 16:47:55 +00:00 |
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templateMeth
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Merge remote-tracking branch 'conquest-source/master' into import
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2019-12-20 16:47:55 +00:00 |
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templateMod
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Merge remote-tracking branch 'conquest-source/master' into import
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2019-12-20 16:47:55 +00:00 |
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templateType
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Merge remote-tracking branch 'conquest-source/master' into import
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2019-12-20 16:47:55 +00:00 |
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templateVar
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Merge remote-tracking branch 'conquest-source/master' into import
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2019-12-20 16:47:55 +00:00 |
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test_force_module.f90
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Update name of routine to PAO_or_gradPAO_to_grid
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2023-09-14 14:49:20 +01:00 |
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timer_module.f90
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Revert "Merge branch 'f-exx-opt' into develop"
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2023-11-21 10:28:57 +00:00 |
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timer_stdclocks_module.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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trans_module.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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units.module.f90
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Implement stress and refactor parameter code
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2022-06-09 15:36:10 +01:00 |
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vdWDFT_module.f90
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Rework output for O(N), including updates of ground state search
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2022-11-04 16:42:43 +00:00 |
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vdWMesh_module.f90
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Merge branch 'master' of https://github.com/OrderN/ConquestSource into import
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2020-01-24 15:42:50 +00:00 |
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verstr.f90
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Merge remote-tracking branch 'conquest-source/master' into import
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2019-12-20 16:47:55 +00:00 |
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